CID 6479264

Chembl3038089

Structural Information

Molecular Formula
C64H115N11O13S
SMILES
CC[C@H]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)SCCO)C
InChI
InChI=1S/C64H115N11O13S/c1-25-27-28-41(15)52(77)51-56(81)67-44(26-2)58(83)75(24)64(89-30-29-76)63(88)70(19)46(32-36(5)6)55(80)68-49(39(11)12)61(86)69(18)45(31-35(3)4)54(79)65-42(16)53(78)66-43(17)57(82)71(20)47(33-37(7)8)59(84)72(21)48(34-38(9)10)60(85)73(22)50(40(13)14)62(87)74(51)23/h25,27,35-52,64,76-77H,26,28-34H2,1-24H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)/b27-25+/t41-,42+,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-,64-/m1/s1
InChIKey
LIFRUTHXRYPBGV-HJWUMUHSSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-27-(2-hydroxyethylsulfanyl)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1277.8396 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1278.8469 346.0
[M+Na]+ 1300.8288 349.1
[M-H]- 1276.8323 336.7
[M+NH4]+ 1295.8734 342.0
[M+K]+ 1316.8028 312.2
[M+H-H2O]+ 1260.8369 316.9
[M+HCOO]- 1322.8378 341.4
[M+CH3COO]- 1336.8535 342.5
[M+Na-2H]- 1298.8143 349.7
[M]+ 1277.8391 355.7
[M]- 1277.8401 355.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.